Thanks very much for your guide.
This time the error message becomes
Traceback (most recent call last):
File "nw_rtparse.py", line 381, in <module>
main()
File "nw_rtparse.py", line 322, in main
raise Exception ('Failed to read in data from file: '+'"'+fname1+'"')
Exception: Failed to read in data from file: "h2o_abs.nwo"
bash-3.2# python nw_rtparse.py -xdipole -px -tkick_x h2o.nwo > x.dat
Traceback (most recent call last):
File "nw_rtparse.py", line 381, in <module>
main()
File "nw_rtparse.py", line 322, in main
raise Exception ('Failed to read in data from file: '+'"'+fname1+'"')
Exception: Failed to read in data from file: "h2o.nwo"
In fact, my input file is called h2o.nw and h2o_abs.nw is not allowed because of the "_".
The resulting files in nwchem target are water.db, water.movecs, and h2o.log , because the input is based on the file water.nw in QA, and its name is changed.
Furthermore, it seems that there is no file with the extension of nwo produced.
Actually I wish to understand the meaning of ...h2o_abs.nwo >x.dat.
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